5-chloro-N-[1-(2-fluorophenyl)ethyl]-1,3-benzothiazol-4-amine

C15H12ClFN2S — CID 43674844

IUPAC5-chloro-N-[1-(2-fluorophenyl)ethyl]-1,3-benzothiazol-4-amine
SMILESCC(Nc1c(Cl)ccc2scnc12)c1ccccc1F
InChIInChI=1S/C15H12ClFN2S/c1-9(10-4-2-3-5-12(10)17)19-14-11(16)6-7-13-15(14)18-8-20-13/h2-9,19H,1H3
InChIKeyVOLXQNXMCGJZQZ-UHFFFAOYSA-N
MW306.79 g/mol
LogP5.26
Rot. Bonds3

About 5-chloro-N-[1-(2-fluorophenyl)ethyl]-1,3-benzothiazol-4-amine

5-chloro-N-[1-(2-fluorophenyl)ethyl]-1,3-benzothiazol-4-amine (PubChem CID 43674844) has the molecular formula C15H12ClFN2S and a molecular weight of 306.79 g/mol. Its IUPAC name is 5-chloro-N-[1-(2-fluorophenyl)ethyl]-1,3-benzothiazol-4-amine.

Molecular Properties

Compound Name5-chloro-N-[1-(2-fluorophenyl)ethyl]-1,3-benzothiazol-4-amine
PubChem CID43674844
Molecular FormulaC15H12ClFN2S
Molecular Weight306.79 g/mol
Exact Mass306.04
IUPAC Name5-chloro-N-[1-(2-fluorophenyl)ethyl]-1,3-benzothiazol-4-amine
SMILESCC(Nc1c(Cl)ccc2scnc12)c1ccccc1F
InChIInChI=1S/C15H12ClFN2S/c1-9(10-4-2-3-5-12(10)17)19-14-11(16)6-7-13-15(14)18-8-20-13/h2-9,19H,1H3
InChIKeyVOLXQNXMCGJZQZ-UHFFFAOYSA-N
XLogP5.26
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500306.79
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[1-(2-fluorophenyl)ethyl]-1,3-benzothiazol-4-amine?
The IUPAC name of 5-chloro-N-[1-(2-fluorophenyl)ethyl]-1,3-benzothiazol-4-amine (CID 43674844) is 5-chloro-N-[1-(2-fluorophenyl)ethyl]-1,3-benzothiazol-4-amine.
What is the SMILES notation for 5-chloro-N-[1-(2-fluorophenyl)ethyl]-1,3-benzothiazol-4-amine?
The canonical SMILES for 5-chloro-N-[1-(2-fluorophenyl)ethyl]-1,3-benzothiazol-4-amine is CC(Nc1c(Cl)ccc2scnc12)c1ccccc1F.
What is the InChIKey of 5-chloro-N-[1-(2-fluorophenyl)ethyl]-1,3-benzothiazol-4-amine?
The InChIKey is VOLXQNXMCGJZQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClFN2S/c1-9(10-4-2-3-5-12(10)17)19-14-11(16)6-7-13-15(14)18-8-20-13/h2-9,19H,1H3.
What are the key properties of 5-chloro-N-[1-(2-fluorophenyl)ethyl]-1,3-benzothiazol-4-amine?
5-chloro-N-[1-(2-fluorophenyl)ethyl]-1,3-benzothiazol-4-amine has a molecular weight of 306.79 g/mol, XLogP of 5.26, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[1-(2-fluorophenyl)ethyl]-1,3-benzothiazol-4-amine is sourced from PubChem (CID 43674844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).